Hi,
I have two problems.
One:While I optimize the distances between the core molecules with the electrodes, the mulliken popolations always come to nearly zero in some distances.
Such as, I want to know the total energies while the distances between them are 2.41, 2.42, 2.43, and 2.44A. Calculations show that the total energies are -5555.00000, -5555.10000, 1700000.000000, and -5555.20000eV. So, which results shoude be chosen. The mulliken populations for all elements in 2.43A are nearly zero.
I wonder know why.
The other: If the calculations with the total energy are not convergent after 100 or 1000 steps, what should I do?
Thanks a lot.
